5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole

C17H18N4O2 — CID 14650375

IUPAC5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole
SMILESc1ccc(COc2cccc(OCCCc3nn[nH]n3)c2)cc1
InChIInChI=1S/C17H18N4O2/c1-2-6-14(7-3-1)13-23-16-9-4-8-15(12-16)22-11-5-10-17-18-20-21-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19,20,21)
InChIKeyZQRYBRXGMJTKBT-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.79
Rot. Bonds8

About 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole

5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole (PubChem CID 14650375) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole
PubChem CID14650375
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole
SMILESc1ccc(COc2cccc(OCCCc3nn[nH]n3)c2)cc1
InChIInChI=1S/C17H18N4O2/c1-2-6-14(7-3-1)13-23-16-9-4-8-15(12-16)22-11-5-10-17-18-20-21-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19,20,21)
InChIKeyZQRYBRXGMJTKBT-UHFFFAOYSA-N
XLogP2.79
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenol
CID 192624
4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 9845587
4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10342316
5-[(3-methoxyphenoxy)methyl]-1H-tetrazole
CID 6472170
5-[7-(2,4-diethyl-5-phenylmethoxyphenoxy)-2-methylheptan-2-yl]-2H-tetrazole
CID 76310492
5-[2-ethoxy-2-[4-[(2-methylphenyl)methoxy]phenyl]ethyl]-2H-tetrazole
CID 122185431
5-[3-[3-(naphthalen-2-ylmethoxy)phenoxy]propyl]-2H-tetrazole
CID 9906900
1H-Tetrazole, 5-(2-(2-methylphenoxy)ethyl)-
CID 3059151
LY 280748
CID 23693305
LY 306669
CID 23693565
5-(4-(2,6-Difluorobenzyloxy)benzyl)-1H-tetrazole
CID 21964533
5-[[4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]methyl]-2H-tetrazole
CID 139680217

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole?
The IUPAC name of 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole (CID 14650375) is 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole?
The canonical SMILES for 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole is c1ccc(COc2cccc(OCCCc3nn[nH]n3)c2)cc1.
What is the InChIKey of 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole?
The InChIKey is ZQRYBRXGMJTKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-6-14(7-3-1)13-23-16-9-4-8-15(12-16)22-11-5-10-17-18-20-21-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19,20,21).
What are the key properties of 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole?
5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole has a molecular weight of 310.36 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-phenylmethoxyphenoxy)propyl]-2H-tetrazole is sourced from PubChem (CID 14650375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).